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Summary Geometry Related PDB entries

3NC

Summary

Name:	cis-4-amino-N-(7-chloro-1-oxo-1,2-dihydroisoquinolin-6-yl)cyclohexanecarboxamide
Formula:	C16 H18 Cl N3 O2
Formal charge:	0
Formula weight:	319.786 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	cis-4-amino-N-(7-chloro-1-oxo-1,2-dihydroisoquinolin-6-yl)cyclohexanecarboxamide
OpenEye OEToolkits	1.7.0	4-azanyl-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)cyclohexane-1-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(Nc2c(Cl)cc1c(C=CNC1=O)c2)C3CCC(N)CC3
SMILES_CANONICAL	CACTVS	3.370	N[C@H]1CC[C@H](CC1)C(=O)Nc2cc3C=CNC(=O)c3cc2Cl
SMILES	CACTVS	3.370	N[CH]1CC[CH](CC1)C(=O)Nc2cc3C=CNC(=O)c3cc2Cl
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	c1c2c(cc(c1NC(=O)C3CCC(CC3)N)Cl)C(=O)NC=C2
SMILES	OpenEye OEToolkits	1.7.0	c1c2c(cc(c1NC(=O)C3CCC(CC3)N)Cl)C(=O)NC=C2
InChI	InChI	1.03	InChI=1S/C16H18ClN3O2/c17-13-8-12-10(5-6-19-16(12)22)7-14(13)20-15(21)9-1-3-11(18)4-2-9/h5-9,11H,1-4,18H2,(H,19,22)(H,20,21)/t9-,11+
InChIKey	InChI	1.03	WHXKGHDWNQPZNP-JGZJWPJOSA-N

222415

PDB entries from 2024-07-10

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