Chemical Components in the PDB

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JHC : Summary

Code

JHC

One-letter code

X

Molecule 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

Systematic names

ProgramVersionName
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

Formula

C26 H29 Cl N6 O2

Formal charge

0

Molecular weight

493.0 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N3(c2oc1c(cc(cc1)Cl)n2)CC(C(CC)C)N(CCC3)C(=O)c4c(ccc(c4)C)n5nccn5
SMILES CACTVS 3.385 CC[CH](C)[CH]1CN(CCCN1C(=O)c2cc(C)ccc2n3nccn3)c4oc5ccc(Cl)cc5n4
SMILES OpenEye OEToolkits 2.0.7 CCC(C)C1CN(CCCN1C(=O)c2cc(ccc2n3nccn3)C)c4nc5cc(ccc5o4)Cl
Canonical SMILES CACTVS 3.385 CC[C@H](C)[C@H]1CN(CCCN1C(=O)c2cc(C)ccc2n3nccn3)c4oc5ccc(Cl)cc5n4
Canonical SMILES OpenEye OEToolkits 2.0.7 CC[C@H](C)[C@H]1CN(CCCN1C(=O)c2cc(ccc2n3nccn3)C)c4nc5cc(ccc5o4)Cl

IUPAC InChI

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

IUPAC InChI key

CRLKYMWQHWKXAE-FDDCHVKYSA-N
JHC

wwPDB Information

Atom count

64 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-12-20

Last modified at

2020-07-10

Status

Released

Obsoleted

Not Assigned