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Summary Geometry Related PDB entries

JHC

Summary

Name:	[(2S)-2-[(2S)-butan-2-yl]-4-(5-chloro-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl][5-methyl-2-(2H-1,2,3-triazol-2-yl)phenyl]methanone
Formula:	C26 H29 Cl N6 O2
Formal charge:	0
Formula weight:	493 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	[(2S)-2-[(2S)-butan-2-yl]-4-(5-chloro-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl][5-methyl-2-(2H-1,2,3-triazol-2-yl)phenyl]methanone
OpenEye OEToolkits	2.0.7	[(2~{S})-2-[(2~{S})-butan-2-yl]-4-(5-chloranyl-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-[5-methyl-2-(1,2,3-triazol-2-yl)phenyl]methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N3(c2oc1c(cc(cc1)Cl)n2)CC(C(CC)C)N(CCC3)C(=O)c4c(ccc(c4)C)n5nccn5
InChI	InChI	1.03	InChI=1S/C26H29ClN6O2/c1-4-18(3)23-16-31(26-30-21-15-19(27)7-9-24(21)35-26)12-5-13-32(23)25(34)20-14-17(2)6-8-22(20)33-28-10-11-29-33/h6-11,14-15,18,23H,4-5,12-13,16H2,1-3H3/t18-,23+/m0/s1
InChIKey	InChI	1.03	CRLKYMWQHWKXAE-FDDCHVKYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC[C@H](C)[C@H]1CN(CCCN1C(=O)c2cc(C)ccc2n3nccn3)c4oc5ccc(Cl)cc5n4
SMILES	CACTVS	3.385	CC[CH](C)[CH]1CN(CCCN1C(=O)c2cc(C)ccc2n3nccn3)c4oc5ccc(Cl)cc5n4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC[C@H](C)[C@H]1CN(CCCN1C(=O)c2cc(ccc2n3nccn3)C)c4nc5cc(ccc5o4)Cl
SMILES	OpenEye OEToolkits	2.0.7	CCC(C)C1CN(CCCN1C(=O)c2cc(ccc2n3nccn3)C)c4nc5cc(ccc5o4)Cl

222415

數據於2024-07-10公開中

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