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TK5

TK5
Name:	5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-[[(3~{R})-1-methylsulfonylpiperidin-3-yl]amino]-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
Formula:	C34 H45 N7 O5 S
SMILES:	C[S](=O)(=O)N1CCC[CH](C1)NC(=O)[CH](CCC2CCCCC2)NC(=O)c3ccc(CNC(=O)c4cnn(c4N)c5ccccc5)cc3
InChi:	InChI=1S/C34H45N7O5S/c1-47(45,46)40-20-8-11-27(23-40)38-34(44)30(19-16-24-9-4-2-5-10-24)39-32(42)26-17-14-25(15-18-26)21-36-33(43)29-22-37-41(31(29)35)28-12-6-3-7-13-28/h3,6-7,12-15,17-18,22,24,27,30H,2,4-5,8-11,16,19-21,23,35H2,1H3,(H,36,43)(H,38,44)(H,39,42)/t27-,30+/m1/s1
Definition date:	2020-12-23
Last modified:	2021-02-26
Release date:	2021-03-03
Identifier:	5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-[[(3~{R})-1-methylsulfonylpiperidin-3-yl]amino]-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide

TKB

TKB
Name:	5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-[[(3~{R})-1-methylsulfonylpiperidin-3-yl]amino]-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-methyl-pyrazole-4-carboxamide
Formula:	C29 H43 N7 O5 S
SMILES:	Cn1ncc(C(=O)NCc2ccc(cc2)C(=O)N[CH](CCC3CCCCC3)C(=O)N[CH]4CCCN(C4)[S](C)(=O)=O)c1N
InChi:	InChI=1S/C29H43N7O5S/c1-35-26(30)24(18-32-35)28(38)31-17-21-10-13-22(14-11-21)27(37)34-25(15-12-20-7-4-3-5-8-20)29(39)33-23-9-6-16-36(19-23)42(2,40)41/h10-11,13-14,18,20,23,25H,3-9,12,15-17,19,30H2,1-2H3,(H,31,38)(H,33,39)(H,34,37)/t23-,25+/m1/s1
Definition date:	2020-12-23
Last modified:	2021-02-26
Release date:	2021-03-03
Identifier:	5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-[[(3~{R})-1-methylsulfonylpiperidin-3-yl]amino]-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-methyl-pyrazole-4-carboxamide

V8M

V8M
Name:	N-[2-(2-hydroxy-5-nitrophenyl)ethyl]-5-[(3aS,4S,6aS)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide
Formula:	C18 H24 N4 O5 S
SMILES:	C(CCC(NCCc1cc(ccc1O)N(=O)=O)=O)CC3C2C(NC(N2)=O)CS3
InChi:	InChI=1S/C18H24N4O5S/c23-14-6-5-12(22(26)27)9-11(14)7-8-19-16(24)4-2-1-3-15-17-13(10-28-15)20-18(25)21-17/h5-6,9,13,15,17,23H,1-4,7-8,10H2,(H,19,24)(H2,20,21,25)/t13-,15+,17+/m1/s1
Definition date:	2020-07-17
Last modified:	2021-02-26
Release date:	2021-03-03
Identifier:	N-[2-(2-hydroxy-5-nitrophenyl)ethyl]-5-[(3aS,4S,6aS)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide

QU4

QU4
Name:	3,3'-[(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)methylene]bis(6-hydroxybenzoic acid)
Formula:	C22 H14 O9
SMILES:	c1c(O)c(cc(c1)/C(c2ccc(c(c2)C(O)=O)O)=C3/C=CC(C(=C3)C(O)=O)=O)C(O)=O
InChi:	InChI=1S/C22H14O9/c23-16-4-1-10(7-13(16)20(26)27)19(11-2-5-17(24)14(8-11)21(28)29)12-3-6-18(25)15(9-12)22(30)31/h1-9,23-24H,(H,26,27)(H,28,29)(H,30,31)
Synonyms:	Aurintricarboxylic acid
Definition date:	2019-12-19
Last modified:	2021-02-26
Release date:	2021-03-03
Identifier:	3,3'-[(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)methylene]bis(6-hydroxybenzoic acid)

VBD

VBD
Name:	(7S)-8-(cyclopropylmethyl)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7-methyl-5-(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one
Formula:	C20 H19 F2 N5 O2
SMILES:	c4(c(c(F)cc(Nc1ncc2c(n1)N(C(C(N2CC#C)=O)C)CC3CC3)c4)O)F
InChi:	InChI=1S/C20H19F2N5O2/c1-3-6-26-16-9-23-20(24-13-7-14(21)17(28)15(22)8-13)25-18(16)27(10-12-4-5-12)11(2)19(26)29/h1,7-9,11-12,28H,4-6,10H2,2H3,(H,23,24,25)/t11-/m0/s1
Definition date:	2020-07-22
Last modified:	2021-02-26
Release date:	2021-03-03
Identifier:	(7S)-8-(cyclopropylmethyl)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7-methyl-5-(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one

G3C

G3C
Name:	(1R)-6-chloranyl-1-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol
Formula:	C16 H16 Cl N O3
SMILES:	Oc1ccc(cc1)[CH]2CNCCc3c(Cl)c(O)c(O)cc23
InChi:	InChI=1S/C16H16ClNO3/c17-15-11-5-6-18-8-13(9-1-3-10(19)4-2-9)12(11)7-14(20)16(15)21/h1-4,7,13,18-21H,5-6,8H2/t13-/m1/s1
Definition date:	2020-07-21
Last modified:	2021-02-26
Release date:	2021-03-03
Identifier:	(1~{R})-6-chloranyl-1-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1~{H}-3-benzazepine-7,8-diol

G3O

G3O
Name:	(1R,3S)-3-(1-adamantyl)-1-(aminomethyl)-3,4-dihydro-1H-isochromene-5,6-diol
Formula:	C20 H27 N O3
SMILES:	NC[CH]1O[CH](Cc2c(O)c(O)ccc12)C34CC5CC(CC(C5)C3)C4
InChi:	InChI=1S/C20H27NO3/c21-10-17-14-1-2-16(22)19(23)15(14)6-18(24-17)20-7-11-3-12(8-20)5-13(4-11)9-20/h1-2,11-13,17-18,22-23H,3-10,21H2/t11-,12+,13-,17-,18-,20-/m0/s1
Definition date:	2020-07-21
Last modified:	2021-02-26
Release date:	2021-03-03
Identifier:	(1~{R},3~{S})-3-(1-adamantyl)-1-(aminomethyl)-3,4-dihydro-1~{H}-isochromene-5,6-diol

G3U

G3U
Name:	6-[4-[3-[bis(fluoranyl)methoxy]pyridin-2-yl]oxy-2-methyl-phenyl]-1,5-dimethyl-pyrimidine-2,4-dione
Formula:	C19 H17 F2 N3 O4
SMILES:	CN1C(=O)NC(=O)C(=C1c2ccc(Oc3ncccc3OC(F)F)cc2C)C
InChi:	InChI=1S/C19H17F2N3O4/c1-10-9-12(27-17-14(28-18(20)21)5-4-8-22-17)6-7-13(10)15-11(2)16(25)23-19(26)24(15)3/h4-9,18H,1-3H3,(H,23,25,26)
Definition date:	2020-07-21
Last modified:	2021-02-26
Release date:	2021-03-03
Identifier:	6-[4-[3-[bis(fluoranyl)methoxy]pyridin-2-yl]oxy-2-methyl-phenyl]-1,5-dimethyl-pyrimidine-2,4-dione

G4C

G4C
Name:	2-[2,6-bis(chloranyl)phenyl]-1-[(1S,3R)-3-(hydroxymethyl)-1-methyl-5-(3-methyl-3-oxidanyl-butyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
Formula:	C24 H29 Cl2 N O3
SMILES:	C[CH]1N([CH](CO)Cc2c(CCC(C)(C)O)cccc12)C(=O)Cc3c(Cl)cccc3Cl
InChi:	InChI=1S/C24H29Cl2NO3/c1-15-18-7-4-6-16(10-11-24(2,3)30)19(18)12-17(14-28)27(15)23(29)13-20-21(25)8-5-9-22(20)26/h4-9,15,17,28,30H,10-14H2,1-3H3/t15-,17+/m0/s1
Definition date:	2020-07-21
Last modified:	2021-02-26
Release date:	2021-03-03
Identifier:	2-[2,6-bis(chloranyl)phenyl]-1-[(1~{S},3~{R})-3-(hydroxymethyl)-1-methyl-5-(3-methyl-3-oxidanyl-butyl)-3,4-dihydro-1~{H}-isoquinolin-2-yl]ethanone

GBU

GBU
Name:	(1S)-6-chloranyl-3-methyl-1-(3-methylphenyl)-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol
Formula:	C18 H20 Cl N O2
SMILES:	CN1CCc2c(Cl)c(O)c(O)cc2[CH](C1)c3cccc(C)c3
InChi:	InChI=1S/C18H20ClNO2/c1-11-4-3-5-12(8-11)15-10-20(2)7-6-13-14(15)9-16(21)18(22)17(13)19/h3-5,8-9,15,21-22H,6-7,10H2,1-2H3/t15-/m0/s1
Definition date:	2020-08-17
Last modified:	2021-02-26
Release date:	2021-03-03
Identifier:	(1~{S})-6-chloranyl-3-methyl-1-(3-methylphenyl)-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol

HFR

HFR
Name:	[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl N-[(3S)-3-azanyl-3-(3-bromophenyl)propanoyl]sulfamate
Formula:	C19 H22 Br N7 O7 S
SMILES:	N[CH](CC(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)c4cccc(Br)c4
InChi:	InChI=1S/C19H22BrN7O7S/c20-10-3-1-2-9(4-10)11(21)5-13(28)26-35(31,32)33-6-12-15(29)16(30)19(34-12)27-8-25-14-17(22)23-7-24-18(14)27/h1-4,7-8,11-12,15-16,19,29-30H,5-6,21H2,(H,26,28)(H2,22,23,24)/t11-,12+,15+,16+,19+/m0/s1
Definition date:	2020-12-28
Last modified:	2021-02-26
Release date:	2021-03-03
Identifier:	[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(3~{S})-3-azanyl-3-(3-bromophenyl)propanoyl]sulfamate

FH0

FH0
Name:	~{N}-[4-(4-methylpiperazin-1-yl)phenyl]-4-(2-pyridin-3-yl-6,7-dihydro-4~{H}-pyrazolo[5,1-c][1,4]oxazin-3-yl)pyrimidin-2-amine
Formula:	C26 H28 N8 O
SMILES:	CN1CCN(CC1)c2ccc(Nc3nccc(n3)c4c5COCCn5nc4c6cccnc6)cc2
InChi:	InChI=1S/C26H28N8O/c1-32-11-13-33(14-12-32)21-6-4-20(5-7-21)29-26-28-10-8-22(30-26)24-23-18-35-16-15-34(23)31-25(24)19-3-2-9-27-17-19/h2-10,17H,11-16,18H2,1H3,(H,28,29,30)
Definition date:	2020-05-13
Last modified:	2021-02-26
Release date:	2021-03-03
Identifier:	~{N}-[4-(4-methylpiperazin-1-yl)phenyl]-4-(2-pyridin-3-yl-6,7-dihydro-4~{H}-pyrazolo[5,1-c][1,4]oxazin-3-yl)pyrimidin-2-amine

EZO

EZO
Name:	2-[(E)-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methyl-hydrazinylidene]methyl]benzoic acid
Formula:	C18 H14 Cl N3 O2 S
SMILES:	CN(N=Cc1ccccc1C(O)=O)c2scc(n2)c3ccccc3Cl
InChi:	InChI=1S/C18H14ClN3O2S/c1-22(20-10-12-6-2-3-7-13(12)17(23)24)18-21-16(11-25-18)14-8-4-5-9-15(14)19/h2-11H,1H3,(H,23,24)/b20-10+
Definition date:	2020-02-27
Last modified:	2021-02-26
Release date:	2021-03-03
Identifier:	2-[(~{E})-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methyl-hydrazinylidene]methyl]benzoic acid

F4X

F4X
Name:	8-[2-[(E)-2-[4-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyphenyl]ethenyl]-3,3-dimethyl-indol-1-ium-1-yl]octanoic acid
Formula:	C32 H42 N O8
SMILES:	CC1(C)c2ccccc2[N+](=C1C=Cc3ccc(O[CH]4O[CH](CO)[CH](O)[CH](O)[CH]4O)cc3)CCCCCCCC(O)=O
InChi:	InChI=1S/C32H41NO8/c1-32(2)23-10-7-8-11-24(23)33(19-9-5-3-4-6-12-27(35)36)26(32)18-15-21-13-16-22(17-14-21)40-31-30(39)29(38)28(37)25(20-34)41-31/h7-8,10-11,13-18,25,28-31,34,37-39H,3-6,9,12,19-20H2,1-2H3/p+1/b18-15+/t25-,28+,29+,30-,31-/m1/s1
Definition date:	2020-03-31
Last modified:	2021-02-26
Release date:	2021-03-03
Identifier:	8-[2-[(~{E})-2-[4-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyphenyl]ethenyl]-3,3-dimethyl-indol-1-ium-1-yl]octanoic acid

F6L

F6L
Name:	4-[[2-[(E)-2-[4-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyphenyl]ethenyl]-3,3-dimethyl-2H-indol-1-yl]methyl]benzoic acid
Formula:	C32 H34 N O8
SMILES:	CC1(C)c2ccccc2[N+](=C1C=Cc3ccc(O[CH]4O[CH](CO)[CH](O)[CH](O)[CH]4O)cc3)Cc5ccc(cc5)C(O)=O
InChi:	InChI=1S/C32H33NO8/c1-32(2)23-5-3-4-6-24(23)33(17-20-7-12-21(13-8-20)30(38)39)26(32)16-11-19-9-14-22(15-10-19)40-31-29(37)28(36)27(35)25(18-34)41-31/h3-16,25,27-29,31,34-37H,17-18H2,1-2H3/p+1/b16-11+/t25-,27+,28+,29-,31-/m1/s1
Definition date:	2020-04-02
Last modified:	2021-02-26
Release date:	2021-03-03
Identifier:	4-[[2-[(~{E})-2-[4-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyphenyl]ethenyl]-3,3-dimethyl-indol-1-ium-1-yl]methyl]benzoic acid

RR7

RR7
Name:	2-deoxy-beta-D-arabino-hexopyranose
Formula:	C6 H12 O5
SMILES:	C1(CC(O)C(C(CO)O1)O)O
InChi:	InChI=1S/C6H12O5/c7-2-4-6(10)3(8)1-5(9)11-4/h3-10H,1-2H2/t3-,4-,5-,6+/m1/s1
Synonyms:	2-deoxy-alpha-D-glucopyranose
Definition date:	2020-02-24
Last modified:	2021-02-23
Release date:	2020-07-29
Identifier:	2-deoxy-beta-D-arabino-hexopyranose

RRJ

RRJ
Name:	4-chloro-4-deoxy-alpha-D-galactopyranose
Formula:	C6 H11 Cl O5
SMILES:	OC1C(C(C(C(O1)CO)Cl)O)O
InChi:	InChI=1S/C6H11ClO5/c7-3-2(1-8)12-6(11)5(10)4(3)9/h2-6,8-11H,1H2/t2-,3+,4+,5-,6+/m1/s1
Definition date:	2020-02-24
Last modified:	2021-02-23
Release date:	2020-07-29
Identifier:	4-chloro-4-deoxy-alpha-D-galactopyranose

RRY

RRY
Name:	1,6-dichloro-1,6-dideoxy-beta-D-fructofuranose
Formula:	C6 H10 Cl2 O4
SMILES:	OC1C(O)C(CCl)OC1(CCl)O
InChi:	InChI=1S/C6H10Cl2O4/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,9-11H,1-2H2/t3-,4-,5+,6-/m1/s1
Definition date:	2020-02-24
Last modified:	2021-02-23
Release date:	2020-07-29
Identifier:	1,6-dichloro-1,6-dideoxy-beta-D-fructofuranose

Z8G

Z8G
Name:	N-[(3R,3aS,9bS)-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-hydroxy-2-methylpropanamide
Formula:	C26 H25 F8 N O4 S
SMILES:	c1(C(C(F)(F)F)(F)C(F)(F)F)cc2c(cc1)C3(C(CC2)C(CC3)NC(=O)C(O)(C)C)S(=O)(c4ccc(cc4)F)=O
InChi:	InChI=1S/C26H25F8NO4S/c1-22(2,37)21(36)35-20-11-12-23(40(38,39)17-7-5-16(27)6-8-17)18-10-4-15(13-14(18)3-9-19(20)23)24(28,25(29,30)31)26(32,33)34/h4-8,10,13,19-20,37H,3,9,11-12H2,1-2H3,(H,35,36)/t19-,20+,23+/m0/s1
Definition date:	2020-11-17
Last modified:	2021-02-19
Release date:	2021-02-24
Identifier:	N-[(3R,3aS,9bS)-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-hydroxy-2-methylpropanamide

WEM

WEM
Name:	methyl 7-(3,5-difluoropyridin-2-yl)-2-methyl-10-[(methylsulfonyl)methyl]-3-oxo-3,4,6,7-tetrahydro-2H-2,4,7-triazadibenzo[cd,f]azulene-9-carboxylate
Formula:	C24 H20 F2 N4 O5 S
SMILES:	C13=CN(C(=O)c2c1c(cn2)CN(c4c3cc(CS(C)(=O)=O)c(c4)C(=O)OC)c5c(F)cc(cn5)F)C
InChi:	InChI=1S/C24H20F2N4O5S/c1-29-10-17-16-4-12(11-36(3,33)34)15(24(32)35-2)6-19(16)30(22-18(26)5-14(25)8-28-22)9-13-7-27-21(20(13)17)23(29)31/h4-8,10,27H,9,11H2,1-3H3
Definition date:	2020-10-21
Last modified:	2021-02-19
Release date:	2021-02-24
Identifier:	methyl 7-(3,5-difluoropyridin-2-yl)-2-methyl-10-[(methylsulfonyl)methyl]-3-oxo-3,4,6,7-tetrahydro-2H-2,4,7-triazadibenzo[cd,f]azulene-9-carboxylate

WEP

WEP
Name:	N-[11-({7-(3,5-difluoropyridin-2-yl)-2-methyl-10-[(methylsulfonyl)methyl]-3-oxo-3,4,6,7-tetrahydro-2H-2,4,7-triazadibenzo[cd,f]azulene-9-carbonyl}amino)undecanoyl]-3-methyl-L-valyl-(4R)-4-hydroxy-N-{[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl}-L-prolinamide
Formula:	C56 H67 F2 N9 O8 S2
SMILES:	c8sc(c1ccc(cc1)CNC(C2CC(O)CN2C(C(C(C)(C)C)NC(=O)CCCCCCCCCCNC(=O)c3cc5c(cc3CS(C)(=O)=O)C4=CN(C(c7c4c(CN5c6c(F)cc(F)cn6)cn7)=O)C)=O)=O)c(C)n8
InChi:	InChI=1S/C56H67F2N9O8S2/c1-33-49(76-32-63-33)35-18-16-34(17-19-35)25-62-53(71)45-23-39(68)29-67(45)55(73)50(56(2,3)4)64-46(69)15-13-11-9-7-8-10-12-14-20-59-52(70)40-24-44-41(21-36(40)31-77(6,74)75)42-30-65(5)54(72)48-47(42)37(26-60-48)28-66(44)51-43(58)22-38(57)27-61-51/h16-19,21-22,24,26-27,30,32,39,45,50,60,68H,7-15,20,23,25,28-29,31H2,1-6H3,(H,59,70)(H,62,71)(H,64,69)/t39-,45+,50-/m1/s1
Definition date:	2020-10-21
Last modified:	2021-02-19
Release date:	2021-02-24
Identifier:	N-[11-({7-(3,5-difluoropyridin-2-yl)-2-methyl-10-[(methylsulfonyl)methyl]-3-oxo-3,4,6,7-tetrahydro-2H-2,4,7-triazadibenzo[cd,f]azulene-9-carbonyl}amino)undecanoyl]-3-methyl-L-valyl-(4R)-4-hydroxy-N-{[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl}-L-prolinamide

P4H

P4H
Name:	[2,4-bis(oxidanyl)phenyl]-[3,4-bis(oxidanyl)phenyl]methanone
Formula:	C13 H10 O5
SMILES:	Oc1ccc(c(O)c1)C(=O)c2ccc(O)c(O)c2
InChi:	InChI=1S/C13H10O5/c14-8-2-3-9(11(16)6-8)13(18)7-1-4-10(15)12(17)5-7/h1-6,14-17H
Definition date:	2020-04-15
Last modified:	2021-02-19
Release date:	2021-02-24
Identifier:	[2,4-bis(oxidanyl)phenyl]-[3,4-bis(oxidanyl)phenyl]methanone

XB7

XB7
Name:	1-[(4-fluorophenyl)methyl]-N-{1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}-1H-benzimidazol-2-amine
Formula:	C28 H31 F N4 O
SMILES:	COc1ccc(cc1)CCN2CCC(CC2)Nc4n(c3c(cccc3)n4)Cc5ccc(cc5)F
InChi:	InChI=1S/C28H31FN4O/c1-34-25-12-8-21(9-13-25)14-17-32-18-15-24(16-19-32)30-28-31-26-4-2-3-5-27(26)33(28)20-22-6-10-23(29)11-7-22/h2-13,24H,14-20H2,1H3,(H,30,31)
Definition date:	2020-12-08
Last modified:	2021-02-19
Release date:	2021-02-24
Identifier:	1-[(4-fluorophenyl)methyl]-N-{1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}-1H-benzimidazol-2-amine

XR8

XR8
Name:	5-[(azetidin-3-yl)amino]-2-methyl-N-[(1R)-1-(3-{5-[(pyrrolidin-1-yl)methyl]thiophen-2-yl}phenyl)ethyl]benzamide
Formula:	C28 H34 N4 O S
SMILES:	CC(NC(c1cc(ccc1C)NC2CNC2)=O)c5cc(c3sc(cc3)CN4CCCC4)ccc5
InChi:	InChI=1S/C28H34N4OS/c1-19-8-9-23(31-24-16-29-17-24)15-26(19)28(33)30-20(2)21-6-5-7-22(14-21)27-11-10-25(34-27)18-32-12-3-4-13-32/h5-11,14-15,20,24,29,31H,3-4,12-13,16-18H2,1-2H3,(H,30,33)/t20-/m1/s1
Definition date:	2021-01-12
Last modified:	2021-02-19
Release date:	2021-02-24
Identifier:	5-[(azetidin-3-yl)amino]-2-methyl-N-[(1R)-1-(3-{5-[(pyrrolidin-1-yl)methyl]thiophen-2-yl}phenyl)ethyl]benzamide

Y54

Y54
Name:	5-[(azetidin-3-yl)amino]-N-[(1R)-1-{3-[5-({[(1R,3S)-3-hydroxycyclopentyl]amino}methyl)thiophen-2-yl]phenyl}ethyl]-2-methylbenzamide
Formula:	C29 H36 N4 O2 S
SMILES:	CC(NC(c1cc(ccc1C)NC2CNC2)=O)c3cc(ccc3)c4sc(cc4)CNC5CCC(O)C5
InChi:	InChI=1S/C29H36N4O2S/c1-18-6-7-23(33-24-15-30-16-24)14-27(18)29(35)32-19(2)20-4-3-5-21(12-20)28-11-10-26(36-28)17-31-22-8-9-25(34)13-22/h3-7,10-12,14,19,22,24-25,30-31,33-34H,8-9,13,15-17H2,1-2H3,(H,32,35)/t19-,22-,25+/m1/s1
Definition date:	2021-02-04
Last modified:	2021-02-19
Release date:	2021-02-24
Identifier:	5-[(azetidin-3-yl)amino]-N-[(1R)-1-{3-[5-({[(1R,3S)-3-hydroxycyclopentyl]amino}methyl)thiophen-2-yl]phenyl}ethyl]-2-methylbenzamide

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