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WC0
WC0
Name:2-cyano-D-phenylalanyl-2,4-dichloro-N-[(2S)-4-{[2-(dimethylamino)ethyl]amino}-1-(4-fluorophenyl)-4-oxobutan-2-yl]-D-phenylalaninamide
Formula:C33 H37 Cl2 F N6 O3
SMILES:Clc1cc(Cl)ccc1CC(NC(=O)C(N)Cc1ccccc1C#N)C(=O)NC(Cc1ccc(F)cc1)CC(=O)NCCN(C)C
InChi:InChI=1S/C33H37Cl2FN6O3/c1-42(2)14-13-39-31(43)19-27(15-21-7-11-26(36)12-8-21)40-33(45)30(17-23-9-10-25(34)18-28(23)35)41-32(44)29(38)16-22-5-3-4-6-24(22)20-37/h3-12,18,27,29-30H,13-17,19,38H2,1-2H3,(H,39,43)(H,40,45)(H,41,44)/t27-,29+,30+/m0/s1
Definition date:2023-09-29
Last modified:2024-12-20
Release date:2024-12-25
Identifier:2-cyano-D-phenylalanyl-2,4-dichloro-N-[(2S)-4-{[2-(dimethylamino)ethyl]amino}-1-(4-fluorophenyl)-4-oxobutan-2-yl]-D-phenylalaninamide
WDK
WDK
Name:2-cyano-D-phenylalanyl-2,4-dichloro-N-[(2S)-4-{[3-(dimethylamino)propyl]amino}-1-(4-fluorophenyl)-4-oxobutan-2-yl]-D-phenylalaninamide
Formula:C34 H39 Cl2 F N6 O3
SMILES:Clc1cc(Cl)ccc1CC(NC(=O)C(N)Cc1ccccc1C#N)C(=O)NC(Cc1ccc(F)cc1)CC(=O)NCCCN(C)C
InChi:InChI=1S/C34H39Cl2FN6O3/c1-43(2)15-5-14-40-32(44)20-28(16-22-8-12-27(37)13-9-22)41-34(46)31(18-24-10-11-26(35)19-29(24)36)42-33(45)30(39)17-23-6-3-4-7-25(23)21-38/h3-4,6-13,19,28,30-31H,5,14-18,20,39H2,1-2H3,(H,40,44)(H,41,46)(H,42,45)/t28-,30+,31+/m0/s1
Definition date:2023-10-02
Last modified:2024-12-20
Release date:2024-12-25
Identifier:2-cyano-D-phenylalanyl-2,4-dichloro-N-[(2S)-4-{[3-(dimethylamino)propyl]amino}-1-(4-fluorophenyl)-4-oxobutan-2-yl]-D-phenylalaninamide
TKU
TKU
Name:~{O}1-[(2~{R})-2-ethylhexyl] ~{O}2-[(2~{S})-2-ethylhexyl] benzene-1,2-dicarboxylate
Formula:C24 H38 O4
SMILES:CCCC[CH](CC)COC(=O)c1ccccc1C(=O)OC[CH](CC)CCCC
InChi:InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3/t19-,20+
Synonyms:Bis(2-ethylhexyl) phthalate
Definition date:2023-04-26
Last modified:2024-12-20
Release date:2024-12-25
Identifier:~{O}1-[(2~{R})-2-ethylhexyl] ~{O}2-[(2~{S})-2-ethylhexyl] benzene-1,2-dicarboxylate
A1BEP
A1BEP
Name:(3R)-3-{1-methyl-6-[(piperidin-4-yl)amino]-1H-indazol-3-yl}piperidine-2,6-dione
Formula:C18 H23 N5 O2
SMILES:O=C1NC(=O)CCC1c1nn(C)c2cc(ccc21)NC1CCNCC1
InChi:InChI=1S/C18H23N5O2/c1-23-15-10-12(20-11-6-8-19-9-7-11)2-3-13(15)17(22-23)14-4-5-16(24)21-18(14)25/h2-3,10-11,14,19-20H,4-9H2,1H3,(H,21,24,25)/t14-/m1/s1
Definition date:2024-10-31
Last modified:2024-12-20
Release date:2024-12-25
Identifier:(3R)-3-{1-methyl-6-[(piperidin-4-yl)amino]-1H-indazol-3-yl}piperidine-2,6-dione
A1A0X
A1A0X
Name:4-amino-5-methylthiophene-3-carboxylic acid
Formula:C6 H7 N O2 S
SMILES:Cc1scc(C(O)=O)c1N
InChi:InChI=1S/C6H7NO2S/c1-3-5(7)4(2-10-3)6(8)9/h2H,7H2,1H3,(H,8,9)
Definition date:2024-08-02
Last modified:2024-12-20
Release date:2024-12-25
Identifier:4-amino-5-methylthiophene-3-carboxylic acid
A1IAZ
A1IAZ
Name:2-[5-(1,3-benzodioxol-5-yl)-2-~{tert}-butyl-1~{H}-imidazol-4-yl]-6-methyl-pyridine
Formula:C20 H21 N3 O2
SMILES:Cc1cccc(n1)c2nc([nH]c2c3ccc4OCOc4c3)C(C)(C)C
InChi:InChI=1S/C20H21N3O2/c1-12-6-5-7-14(21-12)18-17(22-19(23-18)20(2,3)4)13-8-9-15-16(10-13)25-11-24-15/h5-10H,11H2,1-4H3,(H,22,23)
Definition date:2024-05-09
Last modified:2024-12-20
Release date:2024-12-25
Identifier:2-[5-(1,3-benzodioxol-5-yl)-2-~{tert}-butyl-1~{H}-imidazol-4-yl]-6-methyl-pyridine
A1D6P
A1D6P
Name:1-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]-3-methyl-phenyl]-4-methyl-1,2,3,4-tetrazol-5-one
Formula:C19 H17 Cl N6 O2
SMILES:CN1N=NN(C1=O)c2cccc(C)c2COc3ccn(n3)c4ccc(Cl)cc4
InChi:InChI=1S/C19H17ClN6O2/c1-13-4-3-5-17(26-19(27)24(2)22-23-26)16(13)12-28-18-10-11-25(21-18)15-8-6-14(20)7-9-15/h3-11H,12H2,1-2H3
Synonyms:Metyltetraprole
Definition date:2024-03-08
Last modified:2024-12-20
Release date:2024-12-25
Identifier:1-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]-3-methyl-phenyl]-4-methyl-1,2,3,4-tetrazol-5-one
A1IID
A1IID
Name:4-mercaptophenyl-alanine
Formula:C9 H11 N O2 S
SMILES:N[CH](Cc1ccc(S)cc1)C(O)=O
InChi:InChI=1S/C9H11NO2S/c10-8(9(11)12)5-6-1-3-7(13)4-2-6/h1-4,8,13H,5,10H2,(H,11,12)/t8-/m0/s1
Synonyms:(2~{S})-2-azanyl-3-(4-sulfanylphenyl)propanoic acid
Definition date:2024-07-17
Last modified:2024-12-20
Release date:2024-12-25
Identifier:(2~{S})-2-azanyl-3-(4-sulfanylphenyl)propanoic acid
A1IPL
A1IPL
Name:para-boronophenylalanine
Formula:C9 H13 B N O5
SMILES:N[CH](Cc1ccc(cc1)[B](O)(O)O)C(O)=O
InChi:InChI=1S/C9H13BNO5/c11-8(9(12)13)5-6-1-3-7(4-2-6)10(14,15)16/h1-4,8,14-16H,5,11H2,(H,12,13)/t8-/m0/s1
Synonyms:[4-[(2~{S})-2-azanyl-3-oxidanyl-3-oxidanylidene-propyl]phenyl]-$l^{3}-oxidanyl-bis(oxidanyl)boron
Definition date:2024-09-24
Last modified:2024-12-20
Release date:2024-12-25
Identifier:[4-[(2~{S})-2-azanyl-3-oxidanyl-3-oxidanylidene-propyl]phenyl]-tris(oxidanyl)boron
A1LUV
A1LUV
Name:(5S)-5-HYDROXY-LYSINE
Formula:C6 H15 N2 O3
SMILES:N[CH](CC[CH](O)C[NH3+])C(O)=O
InChi:InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/p+1/t4-,5-/m0/s1
Synonyms:[5-azanyl-2,6-bis(oxidanyl)-6-oxidanylidene-hexyl]azanium
Definition date:2024-01-22
Last modified:2024-12-20
Release date:2024-12-25
Identifier:[5-azanyl-2,6-bis(oxidanyl)-6-oxidanylidene-hexyl]azanium
A1LVP
A1LVP
Name:1,6-dimethyl-7-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-4-prop-2-enyl-3~{H}-1,4-benzodiazepine-2,5-dione
Formula:C21 H22 N2 O5
SMILES:CN1C(=O)CN(CC=C)C(=O)c2c(C)c(ccc12)C(=O)C3=C(O)CCCC3=O
InChi:InChI=1S/C21H22N2O5/c1-4-10-23-11-17(26)22(3)14-9-8-13(12(2)18(14)21(23)28)20(27)19-15(24)6-5-7-16(19)25/h4,8-9,24H,1,5-7,10-11H2,2-3H3
Definition date:2023-12-27
Last modified:2024-12-20
Release date:2024-12-25
Identifier:1,6-dimethyl-7-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-4-prop-2-enyl-3~{H}-1,4-benzodiazepine-2,5-dione
I7L
I7L
Name:2-naphthalen-2-ylethanoic acid
Formula:C12 H10 O2
SMILES:O=C(O)Cc1ccc2ccccc2c1
InChi:InChI=1S/C12H10O2/c13-12(14)8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7H,8H2,(H,13,14)
Definition date:2022-02-17
Last modified:2024-12-20
Release date:2022-06-29
Identifier:(naphthalen-2-yl)acetic acid
EJJ
EJJ
Name:N-CARBAMOYL-GLYCINE
Formula:C3 H6 N2 O3
SMILES:NC(=O)NCC(O)=O
InChi:InChI=1S/C3H6N2O3/c4-3(8)5-1-2(6)7/h1H2,(H,6,7)(H3,4,5,8)
Synonyms:2-(aminocarbonylamino)ethanoic acid
Definition date:2024-01-22
Last modified:2024-12-20
Release date:2024-12-25
Identifier:2-(aminocarbonylamino)ethanoic acid
8IF
8IF
Name:(Z,2R,4S)-1-(4-methoxy-5-methylidene-2-oxidanylidene-furan-3-yl)-2,4-dimethyl-dodec-6-ene-1,5-dione
Formula:C20 H28 O5
SMILES:CCCCCC=CC(=O)[CH](C)C[CH](C)C(=O)C1=C(OC)C(=C)OC1=O
InChi:InChI=1S/C20H28O5/c1-6-7-8-9-10-11-16(21)13(2)12-14(3)18(22)17-19(24-5)15(4)25-20(17)23/h10-11,13-14H,4,6-9,12H2,1-3,5H3/t13-,14+/m0/s1
Definition date:2021-10-19
Last modified:2024-12-19
Release date:2022-11-16
Identifier:(~{Z},2~{R},4~{S})-1-(4-methoxy-5-methylidene-2-oxidanylidene-furan-3-yl)-2,4-dimethyl-dodec-6-ene-1,5-dione
WFP
WFP
Name:3,5-difluoro-L-phenylalanine
Formula:C9 H9 F2 N O2
SMILES:N[CH](Cc1cc(F)cc(F)c1)C(O)=O
InChi:InChI=1S/C9H9F2NO2/c10-6-1-5(2-7(11)4-6)3-8(12)9(13)14/h1-2,4,8H,3,12H2,(H,13,14)/t8-/m0/s1
Definition date:2009-12-13
Last modified:2024-12-18
Identifier:(2S)-2-azanyl-3-(3,5-difluorophenyl)propanoic acid
QNG
QNG
Name:Lenacapavir
Formula:C39 H32 Cl F10 N7 O5 S2
SMILES:C(Cc1cc(F)cc(c1)F)(c2nc(ccc2c3ccc(c4c3n(CC(F)(F)F)nc4NS(C)(=O)=O)Cl)C#CC(S(C)(=O)=O)(C)C)NC(=O)Cn5c6c(c(n5)C(F)(F)F)C7C(C6(F)F)C7
InChi:InChI=1S/C39H32ClF10N7O5S2/c1-36(2,63(3,59)60)10-9-21-5-6-22(23-7-8-26(40)30-32(23)57(17-37(43,44)45)54-35(30)55-64(4,61)62)31(51-21)27(13-18-11-19(41)14-20(42)12-18)52-28(58)16-56-34-29(33(53-56)39(48,49)50)24-15-25(24)38(34,46)47/h5-8,11-12,14,24-25,27H,13,15-17H2,1-4H3,(H,52,58)(H,54,55)/t24-,25+,27-/m0/s1
Synonyms:Sunlenca
Definition date:2019-11-25
Last modified:2024-12-18
Release date:2020-07-01
Identifier:N-[(1S)-1-(3-{4-chloro-3-[(methylsulfonyl)amino]-1-(2,2,2-trifluoroethyl)-1H-indazol-7-yl}-6-[3-methyl-3-(methylsulfonyl)but-1-yn-1-yl]pyridin-2-yl)-2-(3,5-difluorophenyl)ethyl]-2-[(3bS,4aR)-5,5-difluoro-3-(trifluoromethyl)-3b,4,4a,5-tetrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazol-1-yl]acetamide
W5I
W5I
Name:L-Dopa methyl ester
Formula:C10 H13 N O4
SMILES:COC(=O)[CH](N)Cc1ccc(O)c(O)c1
InChi:InChI=1S/C10H13NO4/c1-15-10(14)7(11)4-6-2-3-8(12)9(13)5-6/h2-3,5,7,12-13H,4,11H2,1H3/t7-/m1/s1
Synonyms:methyl (2R)-2-azanyl-3-[3,4-bis(oxidanyl)phenyl]propanoate
Definition date:2023-04-28
Last modified:2024-12-14
Release date:2023-08-30
Identifier:methyl (2~{R})-2-azanyl-3-[3,4-bis(oxidanyl)phenyl]propanoate
Y0Q
Y0Q
Name:[(3aR,3bR,6aR,6bS)-5-(1H-benzotriazole-5-carbonyl)octahydrocyclobuta[1,2-c:3,4-c']dipyrrol-2(1H)-yl][5-chloro-4-(cyclopropylmethoxy)pyridin-2-yl]methanone
Formula:C25 H25 Cl N6 O3
SMILES:Clc1cnc(cc1OCC1CC1)C(=O)N1CC2C3CN(CC3C2C1)C(=O)c1cc2nn[NH]c2cc1
InChi:InChI=1S/C25H25ClN6O3/c26-19-7-27-22(6-23(19)35-12-13-1-2-13)25(34)32-10-17-15-8-31(9-16(15)18(17)11-32)24(33)14-3-4-20-21(5-14)29-30-28-20/h3-7,13,15-18H,1-2,8-12H2,(H,28,29,30)
Definition date:2023-06-09
Last modified:2024-12-13
Release date:2024-12-18
Identifier:[(3aR,3bR,6aR,6bS)-5-(1H-benzotriazole-5-carbonyl)octahydrocyclobuta[1,2-c:3,4-c']dipyrrol-2(1H)-yl][5-chloro-4-(cyclopropylmethoxy)pyridin-2-yl]methanone
YE9
YE9
Name:[(3aR,8aS)-6-{2-cyclopropyl-6-[(oxan-4-yl)methoxy]pyridine-4-carbonyl}octahydropyrrolo[3,4-d]azepin-2(1H)-yl](3-hydroxy-4,7-dihydro[1,2]oxazolo[5,4-c]pyridin-6(5H)-yl)methanone
Formula:C30 H39 N5 O6
SMILES:O=C(c1cc(nc(OCC2CCOCC2)c1)C1CC1)N1CCC2CN(CC2CC1)C(=O)N1Cc2onc(O)c2CC1
InChi:InChI=1S/C30H39N5O6/c36-28-24-5-10-34(17-26(24)41-32-28)30(38)35-15-21-3-8-33(9-4-22(21)16-35)29(37)23-13-25(20-1-2-20)31-27(14-23)40-18-19-6-11-39-12-7-19/h13-14,19-22H,1-12,15-18H2,(H,32,36)
Definition date:2023-06-13
Last modified:2024-12-13
Release date:2024-12-18
Identifier:[(3aR,8aS)-6-{2-cyclopropyl-6-[(oxan-4-yl)methoxy]pyridine-4-carbonyl}octahydropyrrolo[3,4-d]azepin-2(1H)-yl](3-hydroxy-4,7-dihydro[1,2]oxazolo[5,4-c]pyridin-6(5H)-yl)methanone
YEC
YEC
Name:2-[(2-tert-butyl-5-chloro-4-cyanophenoxy)methyl]-N,1-dimethyl-1H-imidazole-5-carboxamide
Formula:C18 H21 Cl N4 O2
SMILES:Cn1c(cnc1COc1cc(Cl)c(C#N)cc1C(C)(C)C)C(=O)NC
InChi:InChI=1S/C18H21ClN4O2/c1-18(2,3)12-6-11(8-20)13(19)7-15(12)25-10-16-22-9-14(23(16)5)17(24)21-4/h6-7,9H,10H2,1-5H3,(H,21,24)
Definition date:2023-06-13
Last modified:2024-12-13
Release date:2024-12-18
Identifier:2-[(2-tert-butyl-5-chloro-4-cyanophenoxy)methyl]-N,1-dimethyl-1H-imidazole-5-carboxamide
Y0U
Y0U
Name:(5Z)-5-[(4-tert-butylphenyl)methylidene]-2-(pyrrolidin-1-yl)-1,3-thiazol-4(5H)-one
Formula:C18 H22 N2 O S
SMILES:CC(C)(C)c1ccc(cc1)/C=C1SC(=NC1=O)N1CCCC1
InChi:InChI=1S/C18H22N2OS/c1-18(2,3)14-8-6-13(7-9-14)12-15-16(21)19-17(22-15)20-10-4-5-11-20/h6-9,12H,4-5,10-11H2,1-3H3
Definition date:2023-06-09
Last modified:2024-12-13
Release date:2024-12-18
Identifier:(5Z)-5-[(4-tert-butylphenyl)methylidene]-2-(pyrrolidin-1-yl)-1,3-thiazol-4(5H)-one
YEH
YEH
Name:[(3aS,3bS,6aS,6bS)-5-(1H-benzotriazole-5-carbonyl)octahydrocyclobuta[1,2-c:3,4-c']dipyrrol-2(1H)-yl](6-chloro-9H-carbazol-2-yl)methanone
Formula:C28 H23 Cl N6 O2
SMILES:Clc1cc2c3ccc(cc3[NH]c2cc1)C(=O)N1CC2C(C1)C1CN(CC21)C(=O)c1cc2nn[NH]c2cc1
InChi:InChI=1S/C28H23ClN6O2/c29-16-3-6-23-18(9-16)17-4-1-14(7-25(17)30-23)27(36)34-10-19-20(11-34)22-13-35(12-21(19)22)28(37)15-2-5-24-26(8-15)32-33-31-24/h1-9,19-22,30H,10-13H2,(H,31,32,33)/t19-,20+,21+,22?/m0/s1
Definition date:2023-06-13
Last modified:2024-12-13
Release date:2024-12-18
Identifier:[(3aS,3bS,6aS,6bS)-5-(1H-benzotriazole-5-carbonyl)octahydrocyclobuta[1,2-c:3,4-c']dipyrrol-2(1H)-yl](6-chloro-9H-carbazol-2-yl)methanone
YEL
YEL
Name:5-tert-butyl-2-chloro-4-{[(4S)-7-methyl-8-oxo-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-3-yl]methoxy}benzonitrile
Formula:C19 H21 Cl N4 O2
SMILES:CC(C)(C)c1cc(C#N)c(Cl)cc1OCc1ncc2C(=O)N(C)CCn21
InChi:InChI=1S/C19H21ClN4O2/c1-19(2,3)13-7-12(9-21)14(20)8-16(13)26-11-17-22-10-15-18(25)23(4)5-6-24(15)17/h7-8,10H,5-6,11H2,1-4H3
Definition date:2023-06-13
Last modified:2024-12-13
Release date:2024-12-18
Identifier:5-tert-butyl-2-chloro-4-{[(4S)-7-methyl-8-oxo-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-3-yl]methoxy}benzonitrile
YEU
YEU
Name:(5M)-5-[4-chloro-5-methyl-2-(propan-2-yl)phenyl]-4-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
Formula:C13 H16 Cl N3 O
SMILES:CC(C)c1cc(Cl)c(C)cc1C1=NNC(=O)N1C
InChi:InChI=1S/C13H16ClN3O/c1-7(2)9-6-11(14)8(3)5-10(9)12-15-16-13(18)17(12)4/h5-7H,1-4H3,(H,16,18)
Definition date:2023-06-13
Last modified:2024-12-13
Release date:2024-12-18
Identifier:(5M)-5-[4-chloro-5-methyl-2-(propan-2-yl)phenyl]-4-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
Y1B
Y1B
Name:3-fluoro-4-{[1-(3-{2-[(5-methyl-2H-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl}propanoyl)piperidin-4-yl]sulfanyl}benzoic acid
Formula:C25 H25 F4 N5 O3 S
SMILES:O=C(O)c1ccc(SC2CCN(CC2)C(=O)CCc2ccc(cc2Cn2nc(C)nn2)C(F)(F)F)c(F)c1
InChi:InChI=1S/C25H25F4N5O3S/c1-15-30-32-34(31-15)14-18-12-19(25(27,28)29)5-2-16(18)4-7-23(35)33-10-8-20(9-11-33)38-22-6-3-17(24(36)37)13-21(22)26/h2-3,5-6,12-13,20H,4,7-11,14H2,1H3,(H,36,37)
Definition date:2023-06-09
Last modified:2024-12-13
Release date:2024-12-18
Identifier:3-fluoro-4-{[1-(3-{2-[(5-methyl-2H-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl}propanoyl)piperidin-4-yl]sulfanyl}benzoic acid

239149

PDB entries from 2025-07-23

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