UCM

REL-(9R,12S)-9,10,11,12-TETRAHYDRO-9,12-EPOXY-1H-DIINDOLO[1,2,3-FG:3',2',1'-KL]PYRROLO[3,4-I][1,6]BENZODIAZOCINE-1,3(2H)-DIONE

Created:	2003-02-13
Last modified:	2021-03-01

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1 entries where UCM is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	45
Chiral Atom Count	2
Bond Count	52
Aromatic Bond Count	24

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Chemical Component Summary
Name	REL-(9R,12S)-9,10,11,12-TETRAHYDRO-9,12-EPOXY-1H-DIINDOLO[1,2,3-FG:3',2',1'-KL]PYRROLO[3,4-I][1,6]BENZODIAZOCINE-1,3(2H)-DIONE
Synonyms	SB218078
Systematic Name (OpenEye OEToolkits)	n/a
Formula	C₂₄ H₁₅ N₃ O₃
Molecular Weight	393.394
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C5c4c2c3n(c1ccccc12)C8OC(n6c3c(c4C(=O)N5)c7ccccc67)CC8
SMILES	CACTVS	3.341	O=C1NC(=O)c2c1c3c4ccccc4n5[CH]6CC[CH](O6)n7c8ccccc8c2c7c35
SMILES	OpenEye OEToolkits	1.5.0	c1ccc2c(c1)c3c4c(c5c6ccccc6n7c5c3n2C8CCC7O8)C(=O)NC4=O
Canonical SMILES	CACTVS	3.341	O=C1NC(=O)c2c1c3c4ccccc4n5[C@H]6CC[C@H](O6)n7c8ccccc8c2c7c35
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1ccc2c(c1)c3c4c(c5c6ccccc6n7c5c3n2[C@H]8CC[C@@H]7O8)C(=O)NC4=O
InChI	InChI	1.03	InChI=1S/C24H15N3O3/c28-23-19-17-11-5-1-3-7-13(11)26-15-9-10-16(30-15)27-14-8-4-2-6-12(14)18(22(27)21(17)26)20(19)24(29)25-23/h1-8,15-16H,9-10H2,(H,25,28,29)/t15-,16+
InChIKey	InChI	1.03	OTPNDVKVEAIXTI-IYBDPMFKSA-N

Drug Info: DrugBank

DrugBank ID	DB08683
Name	REL-(9R,12S)-9,10,11,12-TETRAHYDRO-9,12-EPOXY-1H-DIINDOLO[1,2,3-FG:3',2',1'-KL]PYRROLO[3,4-I][1,6]BENZODIAZOCINE-1,3(2H)-DIONE
Groups	experimental
Synonyms	REL-(9R,12S)-9,10,11,12-TETRAHYDRO-9,12-EPOXY-1H-DIINDOLO[1,2,3-FG:3',2',1'-KL]PYRROLO[3,4-I][1,6]BENZODIAZOCINE-1,3(2H)-DIONE

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Serine/threonine-protein kinase Chk1	MAVPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKRAVDCPE...	unknown

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682