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Summary Geometry Related PDB entries

1XB

Summary

Name:	2-[(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-[1,2]oxazolo[5,4-c]thieno[2,3-e]azepin-6-yl]acetamide
Formula:	C20 H18 Cl N3 O2 S
Formal charge:	0
Formula weight:	399.894 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-[(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-[1,2]oxazolo[5,4-c]thieno[2,3-e]azepin-6-yl]acetamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc4ccc(C2=NC(c1onc(c1c3sc(c(c23)C)C)C)CC(=O)N)cc4
InChI	InChI	1.03	InChI=1S/C20H18ClN3O2S/c1-9-11(3)27-20-16(9)18(12-4-6-13(21)7-5-12)23-14(8-15(22)25)19-17(20)10(2)24-26-19/h4-7,14H,8H2,1-3H3,(H2,22,25)/t14-/m0/s1
InChIKey	InChI	1.03	DRSQZZRFHBWKKZ-AWEZNQCLSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1sc2c3c(C)noc3[C@H](CC(N)=O)N=C(c4ccc(Cl)cc4)c2c1C
SMILES	CACTVS	3.385	Cc1sc2c3c(C)noc3[CH](CC(N)=O)N=C(c4ccc(Cl)cc4)c2c1C
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	Cc1c(sc-2c1C(=N[C@H](c3c2c(no3)C)CC(=O)N)c4ccc(cc4)Cl)C
SMILES	OpenEye OEToolkits	1.7.6	Cc1c(sc-2c1C(=NC(c3c2c(no3)C)CC(=O)N)c4ccc(cc4)Cl)C

221716

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